2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide dihydrochloride

• ChemBase ID: 73906
• Molecular Formular: C11H18Cl2N4O
• Molecular Mass: 293.19282
• Monoisotopic Mass: 292.08576658
• SMILES: n1cc(ccc1)NC(=O)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c16-11(9-15-6-4-12-5-7-15)14-10-2-1-3-13-8-10;;/h1-3,8,12H,4-7,9H2,(H,14,16);2*1H
• InChIKey: KDZLBTSGRNGRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(pyridin-3-yl)acetamide dihydrochloride
• Synonyms: [1-(3-Aminopyridine)-2-piperazine]ethanone dihydrochloride 96%

Database IDs

• MDL Number: MFCD04115627
• PubChem SID: 162038825
• PubChem CID: 2760442

CALCULATED PROPERTIES

• Acid pKa: 12.199429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6988146
• LogD (pH = 7.4): -2.1701784
• Log P: -0.6511461
• Molar Refractivity: 62.9485 cm^3
• Polarizability: 24.000483 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262-265°C

Safety Information

• Storage Warning: Irritant